Articles with public access mandates - marcella iannuzziLearn more
Not available anywhere: 14
Aqueous solvation of ammonia and ammonium: Probing hydrogen bond motifs with FT-IR and soft X-ray spectroscopy
M Ekimova, W Quevedo, Ł Szyc, M Iannuzzi, P Wernet, M Odelius, ...
Journal of the American Chemical Society 139 (36), 12773-12783, 2017
Mandates: German Research Foundation, Helmholtz Association, Swedish Research Council
Probing hydrogen bonding orbitals: resonant inelastic soft X-ray scattering of aqueous NH 3
L Weinhardt, E Ertan, M Iannuzzi, M Weigand, O Fuchs, M Bär, M Blum, ...
Physical Chemistry Chemical Physics 17 (40), 27145-27153, 2015
Mandates: US Department of Energy, Swedish Research Council
Large-scale computation of nuclear magnetic resonance shifts for paramagnetic solids using CP2K
A Mondal, MW Gaultois, AJ Pell, M Iannuzzi, CP Grey, J Hutter, M Kaupp
Journal of chemical theory and computation 14 (1), 377-394, 2018
Mandates: European Commission
Adlayer dynamics drives CO activation in Ru-catalyzed Fischer–Tropsch synthesis
L Foppa, M Iannuzzi, C Copéret, A Comas-Vives
ACS Catalysis 8 (8), 6983-6992, 2018
Mandates: Swiss National Science Foundation
Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics
O Sala, HP Lüthi, A Togni, M Iannuzzi, J Hutter
Journal of computational chemistry 36 (11), 785-794, 2015
Mandates: Swiss National Science Foundation
Free energy surface of two- and three-dimensional transitions of Au 12 nanoclusters obtained by ab initio metadynamics
G Santarossa, A Vargas, M Iannuzzi, A Baiker
Physical Review B—Condensed Matter and Materials Physics 81 (17), 174205, 2010
Mandates: Swiss National Science Foundation
Facile Fischer–Tropsch Chain Growth from CH2 Monomers Enabled by the Dynamic CO Adlayer
L Foppa, M Iannuzzi, C Coperet, A Comas-Vives
ACS Catalysis 9 (7), 6571-6582, 2019
Mandates: Swiss National Science Foundation, Government of Spain
CO methanation on ruthenium flat and stepped surfaces: Key role of H-transfers and entropy revealed by ab initio molecular dynamics
L Foppa, M Iannuzzi, C Copéret, A Comas-Vives
Journal of Catalysis 371, 270-275, 2019
Mandates: Swiss National Science Foundation, Government of Spain
Valleys and hills of graphene on Ru (0001)
CC Silva, M Iannuzzi, DA Duncan, PTP Ryan, KT Clarke, JT Küchle, ...
The Journal of Physical Chemistry C 122 (32), 18554-18561, 2018
Mandates: German Research Foundation
Monitoring surface transformations of metal carbodiimide water oxidation catalysts by operando XAS and Raman spectroscopy
RJ Müller, J Lan, K Lienau, R Moré, CA Triana, M Iannuzzi, GR Patzke
Dalton Transactions 47 (31), 10759-10766, 2018
Mandates: Swiss National Science Foundation
Implantation length and thermal stability of interstitial ar atoms in boron nitride nanotents
H Cun, M Iannuzzi, A Hemmi, J Osterwalder, T Greber
ACS nano 8 (1), 1014-1021, 2014
Mandates: Swiss National Science Foundation
Building blocks for two-dimensional metal–organic frameworks confined at the air–water interface: an ab initio molecular dynamics study
R Koitz, M Iannuzzi, J Hutter
The Journal of Physical Chemistry C 119 (8), 4023-4030, 2015
Mandates: Swiss National Science Foundation
Local fitting of the Kohn–Sham density in a Gaussian and plane waves scheme for large-scale density functional theory simulations
D Golze, M Iannuzzi, J Hutter
Journal of chemical theory and computation 13 (5), 2202-2214, 2017
Mandates: Swiss National Science Foundation
Slip opacity and fast osmotic transport of hydrophobes at aqueous interfaces with two-dimensional materials
M Bilichenko, M Iannuzzi, G Tocci
ACS nano 18 (35), 24118-24127, 2024
Mandates: Swiss National Science Foundation
Available somewhere: 76
CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ...
The Journal of Chemical Physics 152 (19), 2020
Mandates: US Department of Energy, Swiss National Science Foundation, Natural Sciences …
Boron nitride on Cu (111): an electronically corrugated monolayer
S Joshi, D Ecija, R Koitz, M Iannuzzi, AP Seitsonen, J Hutter, H Sachdev, ...
Nano letters 12 (11), 5821-5828, 2012
Mandates: Swiss National Science Foundation, German Research Foundation
Determining potentials of zero charge of metal electrodes versus the standard hydrogen electrode from density-functional-theory-based molecular dynamics
J Le, M Iannuzzi, A Cuesta, J Cheng
Physical review letters 119 (1), 016801, 2017
Mandates: National Natural Science Foundation of China
Dynamics and control of active sites in hierarchically nanostructured cobalt phosphide/chalcogenide-based electrocatalysts for water splitting
Y Zhao, N Dongfang, CA Triana, C Huang, R Erni, W Wan, J Li, D Stoian, ...
Energy & Environmental Science 15 (2), 727-739, 2022
Mandates: Swiss National Science Foundation, European Commission
Bifunctional single atom electrocatalysts: coordination–performance correlations and reaction pathways
W Wan, CA Triana, J Lan, J Li, CS Allen, Y Zhao, M Iannuzzi, GR Patzke
ACS nano 14 (10), 13279-13293, 2020
Mandates: Swiss National Science Foundation
Hexagonal boron nitride on transition metal surfaces
J Gómez Díaz, Y Ding, R Koitz, AP Seitsonen, M Iannuzzi, J Hutter
Theoretical Chemistry Accounts 132, 1-17, 2013
Mandates: Swiss National Science Foundation
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